2-[2-(benzylsulfanyl)-6-oxo-1,6-dihydropyrimidin-4-yl]acetic acid

• ChemBase ID: 117423
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)SCc1ccccc1
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(n1)SCc1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c16-11-6-10(7-12(17)18)14-13(15-11)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)(H,14,15,16)
• InChIKey: MUIDPDXHUYAWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzylsulfanyl)-6-oxo-1,6-dihydropyrimidin-4-yl]acetic acid
• IUPAC Traditional name: [2-(benzylsulfanyl)-6-oxo-1H-pyrimidin-4-yl]acetic acid
• Synonyms: [2-(benzylthio)-6-oxo-1,6-dihydropyrimidin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11986910
• PubChem SID: 162089635
• PubChem CID: 33679526

CALCULATED PROPERTIES

• Acid pKa: 3.9108167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45050493
• LogD (pH = 7.4): -1.1622788
• Log P: 2.0457926
• Molar Refractivity: 73.7853 cm^3
• Polarizability: 27.814734 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.771

Product Information

• Purity: 95+%